smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S	ZINC000005374344	204129285	/nfs/dbraw/zinc/12/92/85/204129285.db2.gz	VMJSDWNYENWXNE-SGRPLGENSA-N	-2	0	389.813	2.608	40	10		GFCBRL
Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059679385	570660930	/nfs/dbraw/zinc/66/09/30/570660930.db2.gz	PMBZKXLMUJPJSY-VGOFMYFVSA-N	-2	0	386.385	2.814	40	10		GFCBRL
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000408834144	528408563	/nfs/dbraw/zinc/40/85/63/528408563.db2.gz	VEZJNMMQOVWZNO-LFIBNONCSA-N	-2	0	394.383	2.758	40	10		GFCBRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(C(=O)[O-])c3)C2=O)c1C	ZINC000016349990	204594456	/nfs/dbraw/zinc/59/44/56/204594456.db2.gz	QEDGCXGQEGYXNV-GDNBJRDFSA-N	-2	0	379.372	2.580	40	10		GFCBRL
CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000409190118	528368960	/nfs/dbraw/zinc/36/89/60/528368960.db2.gz	WKQJGODRAOKRBK-LFIBNONCSA-N	-2	0	396.424	2.615	40	10		GFCBRL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S	ZINC000054153072	205139482	/nfs/dbraw/zinc/13/94/82/205139482.db2.gz	QIVVLHIJTGBORJ-RUKZRKJTSA-N	-2	0	397.861	2.938	40	10		GFCBRL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\c3cccnc3)SC2=S)c1	ZINC000005371017	570435499	/nfs/dbraw/zinc/43/54/99/570435499.db2.gz	PBOKZNWEUIGJLJ-YIXHJXPBSA-N	-2	0	386.410	2.884	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)[O-])cc3)C2=O)c(C)c1	ZINC000016284857	207074188	/nfs/dbraw/zinc/07/41/88/207074188.db2.gz	FSOAKHNTXDYWAJ-GDNBJRDFSA-N	-2	0	379.372	2.580	40	10		GFCBRL
CCOc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000409194222	231177585	/nfs/dbraw/zinc/17/75/85/231177585.db2.gz	PFOAXWDXEXYJNH-RVDMUPIBSA-N	-2	0	396.424	2.615	40	10		GFCBRL
O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S	ZINC000054153070	570676167	/nfs/dbraw/zinc/67/61/67/570676167.db2.gz	QIVVLHIJTGBORJ-MFFLEYSLSA-N	-2	0	397.861	2.938	40	10		GFCBRL
O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)SC1=S	ZINC000113836871	231022935	/nfs/dbraw/zinc/02/29/35/231022935.db2.gz	BBNKXXCCANGGOY-NTUHNPAUSA-N	-2	0	389.410	2.931	40	10		GFCBRL
Cc1[n-]n(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000104280365	570300651	/nfs/dbraw/zinc/30/06/51/570300651.db2.gz	JFFACAUNKYTWPV-MVZUJROASA-N	-2	0	395.331	2.804	40	10		GFCBRL
O=C([O-])c1ccc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1	ZINC000409328348	231189881	/nfs/dbraw/zinc/18/98/81/231189881.db2.gz	SQBHQKBUSWJROA-WQLSENKSSA-N	-2	0	390.467	2.993	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(=O)[O-])C2=O)c(C)c1	ZINC000016284871	207074403	/nfs/dbraw/zinc/07/44/03/207074403.db2.gz	PGDZIVQOUICVDK-UVTDQMKNSA-N	-2	0	379.372	2.580	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(=O)[O-])C2=O)cc1C	ZINC000100941769	136189266	/nfs/dbraw/zinc/18/92/66/136189266.db2.gz	XXSMDTMRNNWJST-GDNBJRDFSA-N	-2	0	379.372	2.580	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3O[C@@H](C)C(=O)[O-])C2=O)cc1	ZINC000409190776	231177062	/nfs/dbraw/zinc/17/70/62/231177062.db2.gz	QSZRLKPCYKIZIY-XDUBLRSXSA-N	-2	0	394.383	2.513	40	10		GFCBRL
CC1=NN(c2nnn[n-]2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1	ZINC000012412859	207306444	/nfs/dbraw/zinc/30/64/44/207306444.db2.gz	APTWCZFXQQUWJY-XFFZJAGNSA-N	-2	0	398.766	2.617	40	10		GFCBRL
O=C([O-])COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000033330607	570645275	/nfs/dbraw/zinc/64/52/75/570645275.db2.gz	LYGQBWHPPUECBG-NTEUORMPSA-N	-2	0	384.319	2.796	40	10		GFCBRL
COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)c1	ZINC000409189286	231176338	/nfs/dbraw/zinc/17/63/38/231176338.db2.gz	ORZPZSDECCMXKK-MHWRWJLKSA-N	-2	0	396.424	2.533	40	10		GFCBRL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])ccc3[O-])C2=O)c1	ZINC000408895728	231126170	/nfs/dbraw/zinc/12/61/70/231126170.db2.gz	FJLDKECSLGMZCL-OQLLNIDSSA-N	-2	0	381.344	2.584	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3O[C@H](C)C(=O)[O-])C2=O)cc1	ZINC000409190774	231177710	/nfs/dbraw/zinc/17/77/10/231177710.db2.gz	QSZRLKPCYKIZIY-KWWJGWKXSA-N	-2	0	394.383	2.513	40	10		GFCBRL
Cn1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)c1	ZINC000005374037	209591264	/nfs/dbraw/zinc/59/12/64/209591264.db2.gz	SSIREYFFDBCGQS-YIXHJXPBSA-N	-2	0	388.426	2.827	40	10		GFCBRL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)cc1C	ZINC000059426362	570657046	/nfs/dbraw/zinc/65/70/46/570657046.db2.gz	TWMLUICGRWTGRI-RIYZIHGNSA-N	-2	0	397.412	2.749	40	10		GFCBRL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000408894272	231125927	/nfs/dbraw/zinc/12/59/27/231125927.db2.gz	BYPMVMCDZDBNKT-MDWZMJQESA-N	-2	0	387.735	2.620	40	10		GFCBRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3O[C@@H](C)C(=O)[O-])C2=O)c1	ZINC000409188580	231176596	/nfs/dbraw/zinc/17/65/96/231176596.db2.gz	DWGRNTYEHIJMDA-XDUBLRSXSA-N	-2	0	394.383	2.513	40	10		GFCBRL
CCc1ccccc1N1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000408904896	529586522	/nfs/dbraw/zinc/58/65/22/529586522.db2.gz	QCNQDUVRMGWYGV-UKTHLTGXSA-N	-2	0	397.412	2.694	40	10		GFCBRL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000408984166	529662472	/nfs/dbraw/zinc/66/24/72/529662472.db2.gz	IDOXVCNMXDPIDY-ZROIWOOFSA-N	-2	0	381.344	2.529	40	10		GFCBRL
CCc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)cc1	ZINC000408965290	529662429	/nfs/dbraw/zinc/66/24/29/529662429.db2.gz	VIEHZGKWXPJUAO-NTEUORMPSA-N	-2	0	397.412	2.694	40	10		GFCBRL
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(Cl)c(C(=O)[O-])c2)C1=O	ZINC000408533763	534820931	/nfs/dbraw/zinc/82/09/31/534820931.db2.gz	PBEYXBPPDIRSQM-UKTHLTGXSA-N	-2	0	399.790	2.925	40	10		GFCBRL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000059135118	570650197	/nfs/dbraw/zinc/65/01/97/570650197.db2.gz	YIWFANYATVMHFA-OQLLNIDSSA-N	-2	0	384.319	2.796	40	10		GFCBRL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)c1	ZINC000408900763	231126888	/nfs/dbraw/zinc/12/68/88/231126888.db2.gz	UQTTUIQIWVGBQT-RIYZIHGNSA-N	-2	0	381.344	2.584	40	10		GFCBRL
Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)c1	ZINC000408904416	231127674	/nfs/dbraw/zinc/12/76/74/231127674.db2.gz	JCYJABYJFPFHTL-RIYZIHGNSA-N	-2	0	397.412	2.749	40	10		GFCBRL
O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1	ZINC000408905071	231128071	/nfs/dbraw/zinc/12/80/71/231128071.db2.gz	SQSRDOUGADKBSX-WUXMJOGZSA-N	-2	0	387.735	2.620	40	10		GFCBRL
Cc1cccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)c1C	ZINC000408905168	231128292	/nfs/dbraw/zinc/12/82/92/231128292.db2.gz	UOFADAOWBSZTFR-MDWZMJQESA-N	-2	0	397.412	2.749	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(=O)[O-])C2=O)c(C)c1	ZINC000100958888	136189324	/nfs/dbraw/zinc/18/93/24/136189324.db2.gz	PGDZIVQOUICVDK-GXDHUFHOSA-N	-2	0	379.372	2.580	40	10		GFCBRL
CCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000408941795	528641220	/nfs/dbraw/zinc/64/12/20/528641220.db2.gz	PRLYNGFDPRFSPU-SFQUDFHCSA-N	-2	0	394.383	2.840	40	10		GFCBRL
O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S	ZINC000005374346	204129005	/nfs/dbraw/zinc/12/90/05/204129005.db2.gz	VMJSDWNYENWXNE-BABIGQSTSA-N	-2	0	389.813	2.608	40	10		GFCBRL
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000409373485	534783990	/nfs/dbraw/zinc/78/39/90/534783990.db2.gz	UEEFLTYCAQBCRN-ONNFQVAWSA-N	-2	0	381.171	2.954	40	10		GFCBRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccccc3C(=O)[O-])C2=O)c1C	ZINC000016349993	570922886	/nfs/dbraw/zinc/92/28/86/570922886.db2.gz	DOBJBVQJPXOBSV-UVTDQMKNSA-N	-2	0	379.372	2.580	40	10		GFCBRL
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000408829719	528408698	/nfs/dbraw/zinc/40/86/98/528408698.db2.gz	OSSZAHAKJXIRGC-LFIBNONCSA-N	-2	0	394.383	2.758	40	10		GFCBRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c([N+](=O)[O-])c3)C2=O)c1C	ZINC000408962306	231136133	/nfs/dbraw/zinc/13/61/33/231136133.db2.gz	HAHIWYYFPNBZDP-MDWZMJQESA-N	-2	0	381.344	2.584	40	10		GFCBRL
Cc1[n-]n(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000073331886	570884760	/nfs/dbraw/zinc/88/47/60/570884760.db2.gz	JFFACAUNKYTWPV-FZFLATATSA-N	-2	0	395.331	2.804	40	10		GFCBRL
O=C([O-])c1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)c1	ZINC000408535582	534549981	/nfs/dbraw/zinc/54/99/81/534549981.db2.gz	TZNOMCBUPYQHQG-FMIVXFBMSA-N	-2	0	385.763	2.617	40	10		GFCBRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)[O-])cc3)C2=O)c1C	ZINC000016349988	221360892	/nfs/dbraw/zinc/36/08/92/221360892.db2.gz	JCNGJBZVKCNHHW-GDNBJRDFSA-N	-2	0	379.372	2.580	40	10		GFCBRL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1	ZINC000408896643	231125601	/nfs/dbraw/zinc/12/56/01/231125601.db2.gz	GTZWZUZVQZLQFG-KPKJPENVSA-N	-2	0	387.735	2.620	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)[O-])cc3)C2=O)c(C)c1	ZINC000100958893	136189366	/nfs/dbraw/zinc/18/93/66/136189366.db2.gz	FSOAKHNTXDYWAJ-XNTDXEJSSA-N	-2	0	379.372	2.580	40	10		GFCBRL
Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2C)cc(S(=O)(=O)[O-])c1N	ZINC000004707860	570396342	/nfs/dbraw/zinc/39/63/42/570396342.db2.gz	QODCSWITAUIWCQ-WUKNDPDISA-N	-2	0	385.423	2.794	40	10		GFCBRL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cccc([N+](=O)[O-])c3[O-])C2=O)c1	ZINC000408963606	231136771	/nfs/dbraw/zinc/13/67/71/231136771.db2.gz	CRZRRQUPOJJETN-NTEUORMPSA-N	-2	0	381.344	2.584	40	10		GFCBRL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1[O-]	ZINC000408960178	231135136	/nfs/dbraw/zinc/13/51/36/231135136.db2.gz	DBUIANNKELRXPC-XYOKQWHBSA-N	-2	0	387.735	2.620	40	10		GFCBRL
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3O[C@H](C)C(=O)[O-])C2=O)c1	ZINC000409188579	231176663	/nfs/dbraw/zinc/17/66/63/231176663.db2.gz	DWGRNTYEHIJMDA-KWWJGWKXSA-N	-2	0	394.383	2.513	40	10		GFCBRL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\c3ccccn3)SC2=S)c1	ZINC000005371015	570435459	/nfs/dbraw/zinc/43/54/59/570435459.db2.gz	VMZRERWGIZPVSS-MDWZMJQESA-N	-2	0	386.410	2.884	40	10		GFCBRL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O	ZINC000408904830	529586132	/nfs/dbraw/zinc/58/61/32/529586132.db2.gz	PFDWQJCWZBJASW-UKTHLTGXSA-N	-2	0	381.344	2.529	40	10		GFCBRL
Cc1[n-]n(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000102936002	570293118	/nfs/dbraw/zinc/29/31/18/570293118.db2.gz	JFFACAUNKYTWPV-CVTQAYBASA-N	-2	0	395.331	2.804	40	10		GFCBRL
CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1C(=O)[O-]	ZINC000010038283	136197139	/nfs/dbraw/zinc/19/71/39/136197139.db2.gz	LCAXVEPTQUEDOC-XNTDXEJSSA-N	-2	0	398.346	2.589	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(C(=O)[O-])c3)C2=O)c(C)c1	ZINC000016284868	570920712	/nfs/dbraw/zinc/92/07/12/570920712.db2.gz	CBOFCGNOEAUIQF-GDNBJRDFSA-N	-2	0	379.372	2.580	40	10		GFCBRL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)[N-]C2=S)c(C)c1	ZINC000408904306	231127094	/nfs/dbraw/zinc/12/70/94/231127094.db2.gz	HRZAGLRGJZDXOL-MDWZMJQESA-N	-2	0	397.412	2.749	40	10		GFCBRL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cccc(C(=O)[O-])c3)C2=O)c(C)c1	ZINC000100958892	136189318	/nfs/dbraw/zinc/18/93/18/136189318.db2.gz	CBOFCGNOEAUIQF-XNTDXEJSSA-N	-2	0	379.372	2.580	40	10		GFCBRL
Cc1[n-]n(C(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000104280370	570300666	/nfs/dbraw/zinc/30/06/66/570300666.db2.gz	JFFACAUNKYTWPV-DNTCVELPSA-N	-2	0	395.331	2.804	40	10		GFCBRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3\SC(=S)NC3=O)o2)c1	ZINC000035668725	570542429	/nfs/dbraw/zinc/54/24/29/570542429.db2.gz	HQZOBEXIKAKIJV-SDQBBNPISA-N	-2	0	375.383	2.832	40	10		GFCBRL
CCc1ccc(N2C(=O)/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000409378535	529662280	/nfs/dbraw/zinc/66/22/80/529662280.db2.gz	PTLQLJYQNTYIKV-LFIBNONCSA-N	-2	0	380.425	2.779	40	10		GFCBRL
CCCOc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408935622	570686854	/nfs/dbraw/zinc/68/68/54/570686854.db2.gz	DFVKBTFRTBIBRK-FOWTUZBSSA-N	-2	0	394.383	2.840	40	10		GFCBRL
Cc1cc(/N=N\c2ccc(S(=O)(=O)[O-])cc2C)cc(S(=O)(=O)[O-])c1N	ZINC000104393880	222502626	/nfs/dbraw/zinc/50/26/26/222502626.db2.gz	QODCSWITAUIWCQ-MSUUIHNZSA-N	-2	0	385.423	2.794	40	10		GFCBRL